tert-butyl 5-(4-methoxyphenyl)indole-1-carboxylate

C20H21NO3 — CID 11313314

IUPACtert-butyl 5-(4-methoxyphenyl)indole-1-carboxylate
SMILESCOc1ccc(-c2ccc3c(ccn3C(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C20H21NO3/c1-20(2,3)24-19(22)21-12-11-16-13-15(7-10-18(16)21)14-5-8-17(23-4)9-6-14/h5-13H,1-4H3
InChIKeyNHTFKVMVTFPVBV-UHFFFAOYSA-N
MW323.39 g/mol
LogP5.10
Rot. Bonds2

About tert-butyl 5-(4-methoxyphenyl)indole-1-carboxylate

tert-butyl 5-(4-methoxyphenyl)indole-1-carboxylate (PubChem CID 11313314) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is tert-butyl 5-(4-methoxyphenyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(4-methoxyphenyl)indole-1-carboxylate
PubChem CID11313314
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Nametert-butyl 5-(4-methoxyphenyl)indole-1-carboxylate
SMILESCOc1ccc(-c2ccc3c(ccn3C(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C20H21NO3/c1-20(2,3)24-19(22)21-12-11-16-13-15(7-10-18(16)21)14-5-8-17(23-4)9-6-14/h5-13H,1-4H3
InChIKeyNHTFKVMVTFPVBV-UHFFFAOYSA-N
XLogP5.10
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.39
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4-methoxyphenyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 5-(4-methoxyphenyl)indole-1-carboxylate (CID 11313314) is tert-butyl 5-(4-methoxyphenyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(4-methoxyphenyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(4-methoxyphenyl)indole-1-carboxylate is COc1ccc(-c2ccc3c(ccn3C(=O)OC(C)(C)C)c2)cc1.
What is the InChIKey of tert-butyl 5-(4-methoxyphenyl)indole-1-carboxylate?
The InChIKey is NHTFKVMVTFPVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-20(2,3)24-19(22)21-12-11-16-13-15(7-10-18(16)21)14-5-8-17(23-4)9-6-14/h5-13H,1-4H3.
What are the key properties of tert-butyl 5-(4-methoxyphenyl)indole-1-carboxylate?
tert-butyl 5-(4-methoxyphenyl)indole-1-carboxylate has a molecular weight of 323.39 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(4-methoxyphenyl)indole-1-carboxylate is sourced from PubChem (CID 11313314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).